1-bromo-4-methylphthalazine

C9H7BrN2 — CID 22419375

IUPAC1-bromo-4-methylphthalazine
SMILESCc1nnc(Br)c2ccccc12
InChIInChI=1S/C9H7BrN2/c1-6-7-4-2-3-5-8(7)9(10)12-11-6/h2-5H,1H3
InChIKeyJFINSIKWRAQUOR-UHFFFAOYSA-N
MW223.07 g/mol
LogP2.70
Rot. Bonds

About 1-bromo-4-methylphthalazine

1-bromo-4-methylphthalazine (PubChem CID 22419375) has the molecular formula C9H7BrN2 and a molecular weight of 223.07 g/mol. Its IUPAC name is 1-bromo-4-methylphthalazine.

Molecular Properties

Compound Name1-bromo-4-methylphthalazine
PubChem CID22419375
Molecular FormulaC9H7BrN2
Molecular Weight223.07 g/mol
Exact Mass221.98
IUPAC Name1-bromo-4-methylphthalazine
SMILESCc1nnc(Br)c2ccccc12
InChIInChI=1S/C9H7BrN2/c1-6-7-4-2-3-5-8(7)9(10)12-11-6/h2-5H,1H3
InChIKeyJFINSIKWRAQUOR-UHFFFAOYSA-N
XLogP2.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylphthalazine?
The IUPAC name of 1-bromo-4-methylphthalazine (CID 22419375) is 1-bromo-4-methylphthalazine.
What is the SMILES notation for 1-bromo-4-methylphthalazine?
The canonical SMILES for 1-bromo-4-methylphthalazine is Cc1nnc(Br)c2ccccc12.
What is the InChIKey of 1-bromo-4-methylphthalazine?
The InChIKey is JFINSIKWRAQUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2/c1-6-7-4-2-3-5-8(7)9(10)12-11-6/h2-5H,1H3.
What are the key properties of 1-bromo-4-methylphthalazine?
1-bromo-4-methylphthalazine has a molecular weight of 223.07 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylphthalazine is sourced from PubChem (CID 22419375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).